4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C26H26ClFN6O — CID 163374889

IUPAC4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESN/C(=N\c1cc(F)ccc1Cl)c1cnn2cc(-c3ccccc3CO)cc2c1N[C@@H]1CC[C@H](N)C1
InChIInChI=1S/C26H26ClFN6O/c27-22-8-5-17(28)10-23(22)33-26(30)21-12-31-34-13-16(20-4-2-1-3-15(20)14-35)9-24(34)25(21)32-19-7-6-18(29)11-19/h1-5,8-10,12-13,18-19,32,35H,6-7,11,14,29H2,(H2,30,33)/t18-,19+/m0/s1
InChIKeyXHVYYVZOPNLMDJ-RBUKOAKNSA-N
MW492.99 g/mol
LogP4.61
Rot. Bonds6

About 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374889) has the molecular formula C26H26ClFN6O and a molecular weight of 492.99 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163374889
Molecular FormulaC26H26ClFN6O
Molecular Weight492.99 g/mol
Exact Mass492.18
IUPAC Name4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESN/C(=N\c1cc(F)ccc1Cl)c1cnn2cc(-c3ccccc3CO)cc2c1N[C@@H]1CC[C@H](N)C1
InChIInChI=1S/C26H26ClFN6O/c27-22-8-5-17(28)10-23(22)33-26(30)21-12-31-34-13-16(20-4-2-1-3-15(20)14-35)9-24(34)25(21)32-19-7-6-18(29)11-19/h1-5,8-10,12-13,18-19,32,35H,6-7,11,14,29H2,(H2,30,33)/t18-,19+/m0/s1
InChIKeyXHVYYVZOPNLMDJ-RBUKOAKNSA-N
XLogP4.61
TPSA113.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-Chloro-2-fluorophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
CID 58532261
1-[(2-Chloro-5-fluorophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
CID 58532324
1-[(4-Chloro-2-fluorophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
CID 58532410
1-[(2-Chloro-4-fluorophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
CID 58532433
[[1-(2-Chlorophenyl)-3-pyridin-2-ylpyrazol-5-yl]amino]-(4-fluorophenyl)methanol
CID 123488476
(2-chloro-4-fluorophenyl)-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl)amino]methanol
CID 134202326
N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374881
4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chlorophenyl)-6-[3-(difluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374902
4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid
CID 163374928
4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374978
N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374982
4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[4-(hydroxymethyl)-2-methylphenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374996

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374889) is 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is N/C(=N\c1cc(F)ccc1Cl)c1cnn2cc(-c3ccccc3CO)cc2c1N[C@@H]1CC[C@H](N)C1.
What is the InChIKey of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is XHVYYVZOPNLMDJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H26ClFN6O/c27-22-8-5-17(28)10-23(22)33-26(30)21-12-31-34-13-16(20-4-2-1-3-15(20)14-35)9-24(34)25(21)32-19-7-6-18(29)11-19/h1-5,8-10,12-13,18-19,32,35H,6-7,11,14,29H2,(H2,30,33)/t18-,19+/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 492.99 g/mol, XLogP of 4.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-(hydroxymethyl)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).